NPASS drugs

Drug Information

Drug ID:	NPD5338
Drug Name:
Molecular Formula:	C22H34N2O2
Canonical SMILES:	CC(C[C@H]1[C@H](OC(=O)N1CCCN1CCCCCC1)c1ccccc1)C
Standard InCHI:	InChI=1S/C22H34N2O2/c1-18(2)17-20-21(19-11-6-5-7-12-19)26-22(25)24(20)16-10-15-23-13-8-3-4-9-14-23/h5-7,11-12,18,20-21H,3-4,8-10,13-17H2,1-2H3/t20-,21+/m0/s1
Standard InCHIKey:	DQNMZSIJHFEYTM-LEWJYISDSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5338

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	97
0.1-0.2	724
0.2-0.3	2490
0.3-0.4	9397
0.4-0.5	12810
0.5-0.6	4817
0.6-0.7	521
0.7-0.8	33
0.8-0.85	0
0.85-0.9	0
0.9-0.95	1
0.95-1	0

Similar Natural Products

High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

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Similarity Level	Similarity Score	Natural Product ID
High Similarity	0.9035	NPC269340
Intermediate Similarity	0.7542	NPC316797
Intermediate Similarity	0.748	NPC24777
Intermediate Similarity	0.7395	NPC228400
Intermediate Similarity	0.7395	NPC214200
Intermediate Similarity	0.7299	NPC246079
Intermediate Similarity	0.7273	NPC26285
Intermediate Similarity	0.7143	NPC76785
Intermediate Similarity	0.7143	NPC476102
Intermediate Similarity	0.7143	NPC9687

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Drug Structure

NPD5338 OpenBabel08211706322D 26 28 0 0 1 0 0 0 0 0999 V2000 -1.3383 3.1043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0511 4.2633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6008 1.2369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1941 0.3233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5878 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0878 -0.0570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0878 1.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1402 2.1245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2262 0.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6736 1.4901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0878 -0.0570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0878 1.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1590 2.3177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4261 0.6716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4826 2.0779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7601 1.8968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3090 2.5691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3601 3.3122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5878 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6180 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5878 0.8090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9511 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3962 1.6711 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 1.3090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7601 -0.2788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 18 1 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 11 19 2 0 0 0 0 12 19 1 0 0 0 0 13 23 1 0 0 0 0 14 23 1 0 0 0 0 15 23 1 0 0 0 0 16 24 1 0 0 0 0 17 18 1 0 0 0 0 20 17 1 1 0 0 0 20 21 1 0 0 0 0 20 24 1 0 0 0 0 21 19 1 1 0 0 0 21 26 1 0 0 0 0 22 24 1 0 0 0 0 22 25 2 0 0 0 0 22 26 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB008443
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	358.26
ALogP	-0.7367
MLogP	3.44
XLogP	6.086
HDA	4
HBD	0
Rotatable Bonds	9
TPSA	32.78
RO5 Violation	1